<!doctype refentry PUBLIC "-//Davenport//DTD DocBook V3.0//EN" [

  <!ENTITY dhfirstname "<firstname>Drew</firstname>">
  <!ENTITY dhsurname   "<surname>Parsons</surname>">
  <!-- Please adjust the date whenever revising the manpage. -->
  <!ENTITY dhdate      "<date>March 11, 2001</date>">
  <!ENTITY dhsection   "<manvolnum>1</manvolnum>">
  <!ENTITY dhemail     "<email>dparsons@debian.org</email>">
  <!ENTITY dhusername  "Drew Parsons">
  <!ENTITY dhucpackage "<refentrytitle>VIEWMOL</refentrytitle>">
  <!ENTITY dhpackage   "viewmol">

  <!ENTITY debian      "<productname>Debian GNU/Linux</productname>">
  <!ENTITY gnu         "<acronym>GNU</acronym>">
]>

<refentry>
  <docinfo>
    <address>
      &dhemail;
    </address>
    <author>
      &dhfirstname;
      &dhsurname;
    </author>
    <copyright>
      <year>2001</year>
      <holder>&dhusername;</holder>
    </copyright>
    &dhdate;
  </docinfo>
  <refmeta>
    &dhucpackage;

    &dhsection;
  </refmeta>
  <refnamediv>
    <refname>&dhpackage;</refname>

    <refpurpose>a graphical front end for computational chemistry programs</refpurpose>
  </refnamediv>
  <refsynopsisdiv>
    <cmdsynopsis>
      <command>&dhpackage;</command>
    </cmdsynopsis>
  </refsynopsisdiv>
  <refsect1>
    <title>DESCRIPTION</title>

    <para><command>&dhpackage;</command> is a graphical front end for
	    computational chemistry programs. 
It is able to graphically aid in the generation of molecular structures for
computations and to visualize their results. The program's capabilities
include:

<ITEMIZEDLIST MARK="bullet" >
<LISTITEM><para>Building and editing of molecules</para></LISTITEM>
<LISTITEM><para>Visualization of the geometry of a molecule</para></LISTITEM>
<LISTITEM><para>Tracing of a geometry optimization or a MD trajectory</para></LISTITEM>
<LISTITEM><para>Animation of normal vibrations or to show them as arrows</para></LISTITEM>
<LISTITEM><para>Drawing of IR, Raman, and inelastic neutron scattering spectra</para></LISTITEM>
<LISTITEM><para>Drawing of an MO energy level or density of states diagram</para></LISTITEM>
<LISTITEM><para>Drawing of basis functions, molecular orbitals, and electron densities</para></LISTITEM>
<LISTITEM><para>Display of forces acting on each atom in a certain configuration</para></LISTITEM>
<LISTITEM><para>Display of Miller planes in crystals</para></LISTITEM>
<LISTITEM><para>Calculation of thermodynamic properties for molecules andreactions</para></LISTITEM>
<LISTITEM><para>Drawings generated by <command>&dhpackage;</command> can be saved as TIFF, HPGL, or
PostScript files</para></LISTITEM>
<LISTITEM><para>Animations of normal modes can be converted to a video file (MPEG),
e.&nbsp;g. for inclusion into World Wide Web documents (requires additional
programs available on the Internet)</para>
</LISTITEM>
<LISTITEM><para>Interface to the freeware ray tracing program <application>RAYSHADE</application> (input
file generation and use of <application>RAYSHADE</application> from within <command>&dhpackage;</command>)
</para></LISTITEM>
<LISTITEM><para>Input and output in a variety of formats, new formats can be added
easily by the user 
</para></LISTITEM>
</ITEMIZEDLIST>
<command>&dhpackage;</command> includes a Python interpreter for automation.
</para>

<para>
At present <command>&dhpackage;</command> includes input filters for
<application>DISCOVER</application>, <application>DMOL</application>,
<application>GAMESS</application>, <application>GAUSSIAN 9X</application>,
<application>GULP</application>, <application>MOPAC</application>, and
<application>TURBOMOLE</application>
outputs as well as for PDB files (<command>&dhpackage;</command> is therefore suited as a viewer
for structural data on the World Wide Web). Structures can be saved as MSI
car-files, MDL files, and <application>TURBOMOLE</application> coordinate files. <command>&dhpackage;</command>'s
file format has been added to <application>BABEL</application> so that
<application>BABEL</application> can serve as an
input as well as an output filter for coordinates.
</para>

<para>
<command>&dhpackage;</command> supports a space ball as input device.
</para>

<para>The support programs for converting to and from the various
      coordinate file types may potentially be useful as stand alone
      utilities. They are split between /usr/share/viewmol (scripts)
      and /usr/lib/viewmol (C binaries), but individual documentation
      for them is not available.
</para>
  </refsect1>

  <refsect1>
    <title>SEE ALSO</title>

    <para>rasmol (1), gperiodic (1).</para>

<para>Complete HTML documentation may be found in
	    /usr/share/doc/viewmol.
</para>
  </refsect1>
  <refsect1>
    <title>AUTHOR</title>
	  <para><command>&dhpackage;</command> was written by
	  Jörg-Rüdiger Hill
	 <email>joehill@users.sourceforge.net</email>.
      </para>

<para>This manual page was written by &dhusername; &dhemail; for
      the &debian; system (but may be used by others).</para>


    <!-- <para>Permission is granted to copy, distribute and/or modify
      this document under the terms of the <acronym>GNU</acronym> Free
      Documentation License, Version 1.1 or any later version
      published by the Free Software Foundation; with no Invariant
      Sections, no Front-Cover Texts and no Back-Cover Texts.  A copy
      of the license can be found under
      <filename>/usr/share/common-licenses/FDL</filename>.</para> -->

  </refsect1>
</refentry>

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